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2-[4-[(5-butanoyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid

2-[4-[(5-butanoyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid

Systemtic Name:2-[4-[(5-butanoyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
Openeye Name:2-[4-[(5-butanoyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CAS Name:2-[4-[[2-hexyl-5-(1-oxobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
IUPAC Name:2-[4-[(5-butanoyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
Traditional Name:2-[4-[(5-butyryl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
Formula: C26H31N3O3
MolecularWeight: 433.54264
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=NC(=N1)C(=O)CCC)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O


Isomeric SMILES

CCCCCCN1C(=NC(=N1)C(=O)CCC)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O


InChI

InChI=1S/C26H31N3O3/c1-3-5-6-9-17-29-24(27-25(28-29)23(30)10-4-2)18-19-13-15-20(16-14-19)21-11-7-8-12-22(21)26(31)32/h7-8,11-16H,3-6,9-10,17-18H2,1-2H3,(H,31,32)


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